3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-2.6924 0.6903 2.3449 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8216 2.6382 0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7556 -0.6114 0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1950 -0.0015 -1.1423 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1032 -0.2287 0.1469 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3225 -1.7416 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5753 -1.3138 -1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0430 1.0607 -0.9218 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7030 0.7141 1.3174 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6046 -2.5535 -0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5344 -2.4854 -1.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5491 2.1739 0.8590 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1213 0.5531 -2.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 2.3259 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5845 -1.9186 1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1459 -2.3422 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1775 0.5456 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0784 3.5377 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3943 0.4764 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6086 -0.0270 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7448 -0.5247 1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8596 -0.1005 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0692 -0.8669 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1156 0.1036 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2539 -1.6455 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1131 -1.1289 -2.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2893 1.3475 -1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7796 0.3672 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7879 -3.6087 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5455 -2.1933 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0233 -2.4560 -2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9508 -3.4147 -1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2770 2.7932 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5693 1.5138 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9437 -0.1352 -2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5636 0.7052 -3.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4351 -1.5512 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4509 -1.4021 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8500 -2.9787 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2840 -3.4205 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0705 -1.8964 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1787 -2.2014 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0564 0.2039 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3794 1.2578 3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4286 4.4391 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6560 3.6536 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7438 3.5902 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5199 0.8119 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9848 -0.6282 1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2605 0.1561 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6501 -1.2823 2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 44 1 0 0 0 0
2 12 1 0 0 0 0
2 47 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 2 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 43 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4S,4aR,8aR)-4-[(E)-2-(furan-3-yl)ethenyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2-diol
4.2 InChl
InChI=1S/C20H28O3/c1-13-15(7-6-14-8-11-23-12-14)20(4)10-5-9-19(2,3)18(20)17(22)16(13)21/h6-8,11-12,15-18,21-22H,1,5,9-10H2,2-4H3/b7-6+/t15-,16-,17-,18-,20-/m1/s1
4.3 InChlKey
SYQKBFKTJJPSSR-FPTIFBGDSA-N
4.4 Canonical SMILES
C[C@]12CCCC([C@H]1[C@@H]([C@@H](C(=C)[C@H]2/C=C/C3=COC=C3)O)O)(C)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
